1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C18H29N3O2 — CID 71933199

IUPAC1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCC(C)N1CCCC(CNC(=O)NC2CCCc3occc32)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)21-9-4-5-14(12-21)11-19-18(22)20-16-6-3-7-17-15(16)8-10-23-17/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyWMUVOEYLTGTTGR-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.08
Rot. Bonds4

About 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 71933199) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID71933199
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCC(C)N1CCCC(CNC(=O)NC2CCCc3occc32)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)21-9-4-5-14(12-21)11-19-18(22)20-16-6-3-7-17-15(16)8-10-23-17/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3,(H2,19,20,22)
InChIKeyWMUVOEYLTGTTGR-UHFFFAOYSA-N
XLogP3.08
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 71933199) is 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CC(C)N1CCCC(CNC(=O)NC2CCCc3occc32)C1.
What is the InChIKey of 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is WMUVOEYLTGTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)21-9-4-5-14(12-21)11-19-18(22)20-16-6-3-7-17-15(16)8-10-23-17/h8,10,13-14,16H,3-7,9,11-12H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 319.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 71933199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).